(2S,3R,4R,5R,6R)-2-{[(2R,3S,4S,5R,6R)-6-{[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-14-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase ID: 107205
• Molecular Formular: C57H94O27
• Molecular Mass: 1211.34006
• Monoisotopic Mass: 1210.59824775
• SMILES: C[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3C[C@@H](C[C@H]4CC[C@@H]5[C@H](CC[C@@]6(C)[C@H]5C[C@@H]5O[C@](O)(CCC(=C)CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](C)[C@H]65)[C@@]34C)O[C@@H]3O[C@H](C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C57H94O27/c1-20(19-74-50-43(68)39(64)36(61)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-46(71)41(66)49(23(4)76-51)83-54-45(70)40(65)37(62)32(18-59)80-54)15-33(56(25,7)28(27)11-12-55(29,34)6)81-52-47(72)42(67)48(24(5)77-52)82-53-44(69)38(63)35(60)22(3)75-53/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57+/m0/s1
• InChIKey: PSJVJZYSECBFHJ-BANYBNOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6R)-2-{[(2R,3S,4S,5R,6R)-6-{[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-14-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R,6R)-2-{[(2R,3S,4S,5R,6R)-6-{[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-14-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• Synonyms: CONVALLAMARIN

Database IDs

• CAS Number: 1391-12-4
• EC Number: 215-728-6
• PubChem SID: 162094542
• PubChem CID: 23304308

CALCULATED PROPERTIES

• Acid pKa: 11.420371
• H Acceptors: 27
• H Donor: 16
• LogD (pH = 5.5): -3.1155646
• LogD (pH = 7.4): -3.1156056
• Log P: -3.115564
• Molar Refractivity: 281.5338 cm^3
• Polarizability: 116.381004 Å^3
• Polar Surface Area: 425.21 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05202920

MP Biomedicals Rare Chemical collection